copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate

C20H20ClCuN5O6 — CID 139176649

IUPACcopper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate
SMILESC=C(C)C(=O)[O-].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C16H15N5.C4H6O2.ClHO4.Cu/c1-2-6-12-11(5-1)18-15(19-12)9-17-10-16-20-13-7-3-4-8-14(13)21-16;1-3(2)4(5)6;2-1(3,4)5;/h1-8,17H,9-10H2,(H,18,19)(H,20,21);1H2,2H3,(H,5,6);(H,2,3,4,5);/q;;;+2/p-2
InChIKeyMKJPLAFIIVSDAY-UHFFFAOYSA-L
MW525.41 g/mol
LogP-2.72
Rot. Bonds5

About copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate

copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate (PubChem CID 139176649) has the molecular formula C20H20ClCuN5O6 and a molecular weight of 525.41 g/mol. Its IUPAC name is copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate.

Molecular Properties

Compound Namecopper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate
PubChem CID139176649
Molecular FormulaC20H20ClCuN5O6
Molecular Weight525.41 g/mol
Exact Mass524.04
IUPAC Namecopper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate
SMILESC=C(C)C(=O)[O-].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C16H15N5.C4H6O2.ClHO4.Cu/c1-2-6-12-11(5-1)18-15(19-12)9-17-10-16-20-13-7-3-4-8-14(13)21-16;1-3(2)4(5)6;2-1(3,4)5;/h1-8,17H,9-10H2,(H,18,19)(H,20,21);1H2,2H3,(H,5,6);(H,2,3,4,5);/q;;;+2/p-2
InChIKeyMKJPLAFIIVSDAY-UHFFFAOYSA-L
XLogP-2.72
TPSA201.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 5-2.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-kappa^2^O^5^,O^6^)bis[2-(2-pyridyl)-1H-benzimidazole-kappa^2^N^2^,N^3^)manganese(II) monohydrate
CID 139061069
trans-bis(1H-benzimidazole-2-carboxylato-kappa^2^N^3^,O)bis(ethanol-kappaO)cadmium
CID 139061214
trans-bis(1H-benzimidazole-kappaN^3^)bis(1H-benzimidazole-2-carboxylato-kappa^2^N^3^,O)nickel(II)
CID 139061215
benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate
CID 139065588
Bis[bis(1H-benzimidazol-2-ylmethyl)amine]copper(II) dichloride methanol disolvate dihydrate
CID 139073996
Bis(nitrato-kappaO)[(S)-2-(pyrrolidin-2-yl)-1H-benzimidazole]cadmium(II)
CID 139075012
Bis[2-(pyrrolidin-2-yl)-1H-benzimidazole-kappa^2^N^2^,N^3^]copper(II) dinitrate dihydrate
CID 139076624
N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 139077684
(Dimethylformamide)(2-methylpropenoato)[tris(1-methyl-1H-benzimidazol-2-ylmethyl)amine]manganese(II) perchlorate dimethylformamide solvate
CID 139079745
Bis(2-aminomethyl-1H-benzimidazole-kappa^2^N^2^,N^3^)bis(nitrato-kappaO)copper(II)
CID 139083831
Bis(1H-benzimidazole-2-carboxylato-kappa^2^N^3^,O)bis(ethanol-kappaO)manganese(II)
CID 139084459
N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate
CID 139133181

Frequently Asked Questions

What is the IUPAC name of copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate?
The IUPAC name of copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate (CID 139176649) is copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate.
What is the SMILES notation for copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate?
The canonical SMILES for copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate is C=C(C)C(=O)[O-].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate?
The InChIKey is MKJPLAFIIVSDAY-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H15N5.C4H6O2.ClHO4.Cu/c1-2-6-12-11(5-1)18-15(19-12)9-17-10-16-20-13-7-3-4-8-14(13)21-16;1-3(2)4(5)6;2-1(3,4)5;/h1-8,17H,9-10H2,(H,18,19)(H,20,21);1H2,2H3,(H,5,6);(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate?
copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate has a molecular weight of 525.41 g/mol, XLogP of -2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;2-methylprop-2-enoate;perchlorate is sourced from PubChem (CID 139176649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).